methane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide

C40H79NO3S — CID 167680012

IUPACmethane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide
SMILESC.CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)NS(C)(=O)=O
InChIInChI=1S/C39H75NO3S.CH4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(39(41)40-44(3,42)43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h18-21,38H,4-17,22-37H2,1-3H3,(H,40,41);1H4/b20-18-,21-19-;
InChIKeyVJVFUGXATHNLFB-YIQDKWKASA-N
MW654.14 g/mol
LogP13.17
Rot. Bonds34

About methane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide

methane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide (PubChem CID 167680012) has the molecular formula C40H79NO3S and a molecular weight of 654.14 g/mol. Its IUPAC name is methane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide.

Molecular Properties

Compound Namemethane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide
PubChem CID167680012
Molecular FormulaC40H79NO3S
Molecular Weight654.14 g/mol
Exact Mass653.58
IUPAC Namemethane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide
SMILESC.CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)NS(C)(=O)=O
InChIInChI=1S/C39H75NO3S.CH4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(39(41)40-44(3,42)43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h18-21,38H,4-17,22-37H2,1-3H3,(H,40,41);1H4/b20-18-,21-19-;
InChIKeyVJVFUGXATHNLFB-YIQDKWKASA-N
XLogP13.17
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.14
LogP ≤ 513.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide with MolForge

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Launch Full Analysis

Related Compounds

2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
2-hexadecylicos-11-enamide
CID 173011844
N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide
CID 123864204
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-ethyldocos-13-enamide
CID 173006662
2-ethyloctadec-9-enamide
CID 160810733

Frequently Asked Questions

What is the IUPAC name of methane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide?
The IUPAC name of methane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide (CID 167680012) is methane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide.
What is the SMILES notation for methane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide?
The canonical SMILES for methane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide is C.CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)NS(C)(=O)=O.
What is the InChIKey of methane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide?
The InChIKey is VJVFUGXATHNLFB-YIQDKWKASA-N. The full InChI is InChI=1S/C39H75NO3S.CH4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(39(41)40-44(3,42)43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h18-21,38H,4-17,22-37H2,1-3H3,(H,40,41);1H4/b20-18-,21-19-;.
What are the key properties of methane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide?
methane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide has a molecular weight of 654.14 g/mol, XLogP of 13.17, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(Z)-N-methylsulfonyl-2-[(Z)-octadec-9-enyl]icos-11-enamide is sourced from PubChem (CID 167680012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).